(E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide

C25H25ClFN5O2 — CID 167438277

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide (PubChem CID 167438277) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide
• PubChem CID: 167438277
• Molecular Formula: C25H25ClFN5O2
• Molecular Weight: 481.96 g/mol
• Exact Mass: 481.17
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide
• SMILES: C#CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(CC)CC
• InChI: InChI=1S/C25H25ClFN5O2/c1-4-12-34-23-15-21-18(14-22(23)31-24(33)8-7-11-32(5-2)6-3)25(29-16-28-21)30-17-9-10-20(27)19(26)13-17/h1,7-10,13-16H,5-6,11-12H2,2-3H3,(H,31,33)(H,28,29,30)/b8-7+
• InChIKey: UNZYFSCPBGDCBY-BQYQJAHWSA-N
• XLogP: 5.01
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.96
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide (CID 167438277) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide is C#CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(CC)CC.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide?

The InChIKey is UNZYFSCPBGDCBY-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c1-4-12-34-23-15-21-18(14-22(23)31-24(33)8-7-11-32(5-2)6-3)25(29-16-28-21)30-17-9-10-20(27)19(26)13-17/h1,7-10,13-16H,5-6,11-12H2,2-3H3,(H,31,33)(H,28,29,30)/b8-7+.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide has a molecular weight of 481.96 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide is sourced from PubChem (CID 167438277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).